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Sodium methyl sulfate

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Name

Sodium methyl sulfate

EINECS 208-142-7
CAS No. 512-42-5 Density 1.602g/cm3
PSA 74.81000 LogP 0.17380
Solubility soluble Melting Point 210 °C(lit.)
Formula CH4O4S.Na Boiling Point N/A
Molecular Weight 134.088 Flash Point N/A
Transport Information N/A Appearance White powder
Safety 23-45-53-36/37/39-26 Risk Codes 20/22-37/38-45-36/37/38
Molecular Structure Molecular Structure of 512-42-5 (Sodium methyl sulfate) Hazard Symbols HarmfulXn; ToxicT
Synonyms

Sulfuric acid, monomethyl ester, sodium salt(8CI,9CI);Methyl sulfate sodium salt;Sodium methyl sulfate;Sodiummonomethylsulfate;Methylsodium sulfate (6CI,7CI);

Article Data 7

Sodium methyl sulfate Synthetic route

106-44-5

p-cresol

77-78-1

dimethyl sulfate

A

104-93-8

4-Methylanisole

B

512-42-5

sodium methyl sulfate

Conditions
ConditionsYield
Stage #1: p-cresol With sodium hydroxide In ethanol at 35℃; for 1h; Inert atmosphere; Cooling with ice;
Stage #2: dimethyl sulfate In cyclohexane at 40℃; Solvent; Reflux;
A 97%
B 50.8 g
77-78-1

dimethyl sulfate

512-42-5

sodium methyl sulfate

Conditions
ConditionsYield
With sodium hydroxide In water at 70℃; for 0.25h; Reagent/catalyst; Solvent; Temperature;61%
With sodium ethanolate In ethanol for 0.5h;
77-78-1

dimethyl sulfate

7681-82-5

sodium iodide

A

512-42-5

sodium methyl sulfate

B

74-88-4

methyl iodide

Conditions
ConditionsYield
In methanol Kinetics; equilibrium reaction;;
In methanol Kinetics; equilibrium reaction;;
540-72-7

sodium thiocyanide

77-78-1

dimethyl sulfate

A

CH3SCN

B

512-42-5

sodium methyl sulfate

Conditions
ConditionsYield
In methanol
In methanol

C8H16N3O2(1+)*I(1-)

512-42-5

sodium methyl sulfate

C8H16N3O2(1+)*CH3O4S(1-)

Conditions
ConditionsYield
In acetonitrile99%

C12H24N3O2(1+)*I(1-)

512-42-5

sodium methyl sulfate

C12H24N3O2(1+)*CH3O4S(1-)

Conditions
ConditionsYield
In acetonitrile99%
108790-41-6

bis(dimethylamino)dichloromethane

512-42-5

sodium methyl sulfate

bis(dimethylamino)chlorocarbenium methyl sulfate

Conditions
ConditionsYield
In acetonitrile at 20℃; for 5h;98.3%
343927-22-0

2,2-dichloro-1,3-dimethylimidazolidine

512-42-5

sodium methyl sulfate

1,3-dimethyl-2-chloroimidazolidinium methyl sulfate

Conditions
ConditionsYield
In acetonitrile at 20℃; for 5h;94.2%
544-10-5

1-Chlorohexane

C13H20N2O2

512-42-5

sodium methyl sulfate

C19H33N2O2(1+)*CH3O4S(1-)

Conditions
ConditionsYield
Stage #1: 1-Chlorohexane; C13H20N2O2 for 168h; Heating;
Stage #2: sodium methyl sulfate
76%

[Rh2(OAc)3(2,2'-bipyridine)(MeOH)3](OAc)

879-08-3

9-Ethylguanine

512-42-5

sodium methyl sulfate

[Rh2(OAc)2(2,2'-bipyridine)(9-ethylguanine)(H2O)2(CH3SO4)](CH3SO4)*H2O

Conditions
ConditionsYield
In methanol under aerobic conditions; a soln. of Rh-contg. compd. (0.100 mmol) in MeOH was treated with a suspn. of 9-ethylguanine (0.100 mmol) in MeOH; themixt. was stirred for several days at room temp.; the react. was monitored by (1)H NMR spectra; the soln. was concd. undervac.; Et2O was added to ppt. the solid; slow evapn. of a MeOH soln. to which was added a small amt. of NaCH3SO4;72%

Sodium methyl sulfate Specification

The IUPAC name of this chemical is Sodium methyl sulfate. With the CAS registry number 512-42-5 and EINECS 208-142-7, it is also named as Sulfuric acid,monomethyl ester, sodium salt (1:1). In addition, the molecular formula is CH4O4S.Na and the molecular weight is 135.09. It is a white powder and soluble in water. What's more, it should be stored in a cool, ventilated and dry place. The storage place must stay away from fire and heat source. And it must be stored apart from acids, edible chemicals.

Physical properties about this chemical are: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.95; (4)ACD/LogD (pH 7.4): -3.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 71.98 Å2; (13)MonoIsotopic Mass: 133.964974; (14)Topological Polar Surface Area: 74.8; (15)Heavy Atom Count: 7; (16)Formal Charge: 0; (17)Complexity: 108.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed and irritating to eyes and respiratory system and skin. It may cause cancer. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should not breathe vapour and should avoid exposure - obtain special instructions before use it. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)OC
(2)InChI: InChI=1/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1
(3)InChIKey: DZXBHDRHRFLQCJ-REWHXWOFAV

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